2-[(4E)-4-[[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide

C28H25FN4O6 — CID 126101551

About 2-[(4E)-4-[[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide

2-[(4E)-4-[[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide (PubChem CID 126101551) has the molecular formula C28H25FN4O6 and a molecular weight of 532.53 g/mol. Its IUPAC name is 2-[(4E)-4-[[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 126101551
• Molecular Formula: C28H25FN4O6
• Molecular Weight: 532.53 g/mol
• Exact Mass: 532.18
• IUPAC Name: 2-[(4E)-4-[[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
• SMILES: COc1cccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C28H25FN4O6/c1-17-5-3-7-21(13-17)31-24(34)15-33-27(36)22(32-28(33)37)14-18-6-4-8-23(38-2)26(18)39-16-25(35)30-20-11-9-19(29)10-12-20/h3-14H,15-16H2,1-2H3,(H,30,35)(H,31,34)(H,32,37)/b22-14+
• InChIKey: AAFFUHODOPKVOD-HYARGMPZSA-N
• XLogP: 3.69
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.53
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide (CID 126101551) is 2-[(4E)-4-[[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide.

What is the SMILES notation for 2-[(4E)-4-[[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[(4E)-4-[[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide is COc1cccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[(4E)-4-[[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?

The InChIKey is AAFFUHODOPKVOD-HYARGMPZSA-N. The full InChI is InChI=1S/C28H25FN4O6/c1-17-5-3-7-21(13-17)31-24(34)15-33-27(36)22(32-28(33)37)14-18-6-4-8-23(38-2)26(18)39-16-25(35)30-20-11-9-19(29)10-12-20/h3-14H,15-16H2,1-2H3,(H,30,35)(H,31,34)(H,32,37)/b22-14+.

What are the key properties of 2-[(4E)-4-[[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?

2-[(4E)-4-[[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 532.53 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126101551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).